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• W2092756731 abstract "The localization properties of π-electrons in alternant and nonalternant hydrocarbons are investigated by calculating the mean-square deviation <(Δn 2 i )>corr of the electronic charge <ni > at the ith π-centre in the correlated ground state |Ψcorr> The interatomic π-correlations are determined by the method of the local approach (LA) in the framework of a zero differential overlap (ZDO) model-Hamiltonian supplemented by the tight-binding approximation. The necessary integrals are calculated parameter-free, i.e. ab initio, in a Slater-type basis. Comparison of the <(Δn 2 i )>corr numbers with the charge fluctuations predicted in the independent-particle picture |ΨSCF> allows for the definition of correlation-strength parameters Δ i , Σ i which measure the many-particle character of π-bonding. It is demonstrated that electronic correlations are sizeable in the π-network of hydrocarbons. This is also valid for conjugated polyenes and cyclic (4n + 2) systems. The π-electron localization exceeds throughout the degree of localization encountered in σ-bonds of main-group elements. Dimerization in alternant hydrocarbons leads to an enhancement of the charge fluctuations and thus to stronger atomic electronic density delocalization. The charge fluctuations and correlation-strength parameters in alternant hydrocarbons depend sensitively on the topology of the considered π-center. The different types of π-atoms can be subdivided into characteristic classes according to their <(Δn 2 i )>corr and Δ i , Σ i elements. For nonalternant hydrocarbons it is shown that noneven charge distributions conserve sizeable charge fluctuations in the presence of stronger π-electron correlations. The influence of the π-electron density <ni > on the allowed mean-square deviations of the corresponding charges <(Δn 2 i )>corr for different ratios between the potential and kinetic energy is studied by a simple analytic model." @default.
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• W2092756731 date "1991-04-10" @default.
• W2092756731 modified "2023-09-24" @default.
• W2092756731 title "On the localization of π-electrons in linear and cyclic hydrocarbons" @default.
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• W2092756731 doi "https://doi.org/10.1080/00268979100100831" @default.
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